Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7029
- Core Entity Id
- 10994
- Source Entity Count
- 1
- Preferred Name
- 5-indolol
- Name En
- Pubchem Id
- 16054
- Smiles Canonical
- C1=CC2=C(C=CN2)C=C1O
- Molecular Formula
- C8H7NO
- Molecular Weight
- 133.1500
- Inchikey
- LMIQERWZRIFWNZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
- Isomeric Smiles
- C1=CC2=C(C=CN2)C=C1O
- Cas Id
- 1953-54-4
- Ob Score
- 63.1379
- Mol Logp
- 1.8735
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5650
- Polar Surface Area
- 36.0100
- Molecular Volume
- 99.1200
- Alogp
- 1.8810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Indolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-indolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-indolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1953-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1953-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indol-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indol-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-1H-indole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-1H-indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyindole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyindole
Role
alias
Source
HERB_v2
Preferred
No
Name
C8H7NO
Role
alias
Source
HERB_v2
Preferred
No
Name
C8H7NO
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4422
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4422
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxy-5 indole
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxy-5 indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxy-5 indole [French]
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxy-5 indole [French]
Role
alias
Source
itcmdb_public
Preferred
No
Name
INDOL-5-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
INDOL-5-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00005677
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00005677
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indol-5-ol (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5-21-03-00018 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-HI
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0112349
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-782-6
Role
alias
Source
TCMBank
Preferred
No
Name
F2321G1
Role
alias
Source
TCMBank
Preferred
No
Name
H31859_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Indol-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000039632
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_001272
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 87503
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004214
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000037055
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BMJ GQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00395637
Role
alias
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1953-54-41H-Indol-5-ol5-Hydroxy-1H-indole5-HydroxyindoleC8H7NOCCRIS 4422Hydroxy-5 indoleHydroxy-5 indole [French]INDOL-5-OLMFCD000056771H-Indol-5-ol (9CI)5-21-03-00018 (Beilstein Handbook Reference)5-HIBRN 0112349EINECS 217-782-6F2321G1H31859_ALDRICHMLS000039632NCIOpen2_001272NSC 87503SBB004214SMR000037055WLN: T56 BMJ GQZINC00395637川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1953-54-4
Herb
HBIN011719HBIN002590
Npass
NPC184964
Tcmsp
MOL008275
Sym Map
SMIT09585
Tcm Id
9194
Pub Chem
16054
Tcmbank
TCMBANKIN058427TCMBANKIN004406
Etcm Ingredient
1H-Indol-5-ol
Itcmdb Generated
ITX-INGREDIENT-87EFD4DD88C8ITX-INGREDIENT-C2AA4130D1DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.80309
Jy
2.87833
Bic
0.6616
Cic
0.67548
Phi
1.01874
Sic
0.79665
Log D
1.877
Sc 0
10
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
1.881
Chi 0
6.97469
Chi 1
4.86017
Chi 2
4.36928
In Ch I
InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
Mol Wt
133.15
Pmi X
19.3643
Cas Id
1953-54-4
Energy
37.03
Sc 3 C
3
Sc 3 P
19
Smiles
C1=CC2=C(C=CN2)C=C1O
Zagreb
52
37 Flag
37
Chi 3 C
0.622
Chi 3 P
3.55187
Chi V 0
5.33396
Chi V 1
3.12232
Chi V 2
2.24922
C Count
8
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.24099
Mol Log P
1.873499999999999
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
38.838
Chi 3 Ch
0
Dipole X
-0.17003
Dipole Y
0.3688
Dipole Z
8e-05
Iac Mean
1.51972
In Ch Ikey
LMIQERWZRIFWNZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.1378806763.138
Suppress
0
Tcm Name
川芎
Admet Bbb
-0.14
Chi V 3 C
0.23003
Chi V 3 P
1.53687
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
2
Iac Total
25.8354
Jurs Rasa
0.70327
Jurs Rncg
0.46036
Jurs Rncs
24.3672
Jurs Rpcg
0.73478
Jurs Rpcs
5.32408
Jurs Rpsa
0.29672
Jurs Sasa
271.996
Jurs Tasa
191.289
Jurs Tpsa
80.7074
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
38.7309
Shadow Xz
24.6725
Shadow Yz
16.74
Shadow Nu
2.67745
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1H-Indol-5-ol.mol2
Chi V 3 Ch
0
Dipole Mag
0.40611
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.034
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.5007
Kappa 2 Am
1.85202
Kappa 3 Am
0.82263
Num Hdonors
2
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.022
Es Sum Aa Nh
3.035
Es Sum Aaa C
2.095
Es Sum Aas C
0.312
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-243.979
Jurs Dpsa 3
32.4389
Jurs Fnsa 1
0.94849
Jurs Fnsa 2
-0.7435
Jurs Fnsa 3
-0.1167
Jurs Fpsa 1
0.0515
Jurs Fpsa 2
0.00504
Jurs Fpsa 3
0.00256
Jurs Pnsa 1
257.988
Jurs Pnsa 2
-202.229
Jurs Pnsa 3
-31.7414
Jurs Ppsa 1
14.0085
Jurs Ppsa 3
0.69755
Jurs Wnsa 1
70.1717
Jurs Wnsa 2
-55.0055
Jurs Wnsa 3
-8.63354
Jurs Wpsa 1
3.81026
Jurs Wpsa 3
0.18973
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
35.87
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
1.881
Admet Ext Ppb
-4.944
Drug Likeness
0.565
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.77512
Shadow Xyfrac
0.66337
Shadow Xzfrac
0.7971
Shadow Yzfrac
0.76767
Strain Energy
17.88
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
133.053
Molecular Sasa
293.804
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.10355
Shadow Ylength
6.41341
Shadow Zlength
3.40007
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC2=C(C=CN2)C=C1O
Molecular Savol
260.27
Molecule Weight
133.16
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.21063
Admet Solubility
-2.144
Canonical Smiles
C1=CC2=C(C=CN2)C=C1O
Herb Alias Names
5-Hydroxyindole1H-Indol-5-ol1953-54-4INDOL-5-OL5-Hydroxy-1H-indoleHydroxy-5 indoleHydroxy-5 indole [French]MFCD00005677CCRIS 4422C8H7NO
Minimized Energy
19.15
Molecular Weight
133.050
Molecular Volume
99.12
Molecular Weight
133.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Molecular Formula
C8H7NO
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
73.4737
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.534
Admet Ext Hepatotoxic
1.68775
Admet Unknown Alog P98
0
Molecular Surface Area
133.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
36.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.25
Admet Ext Ppb Applicability#Md
11.9754
Fda Maximum Daily Dose (Fdamdd)
0.645
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0472
Admet Ext Ppb Applicability#Mdpvalue
0.09997
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
9.85187
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000272
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.122466
Quantitative Estimate Of Drug Likeness（Qed）
0.565